(3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-ethyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 816486
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CC)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C17H23N3O4S/c1-4-13-17(22)20-8-7-19(10-14(20)16(21)18-13)25(23,24)15-9-11(2)5-6-12(15)3/h5-6,9,13-14H,4,7-8,10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: HVJIXYHXVOZKPI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-ethyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-ethyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-[(2,5-dimethylphenyl)sulfonyl]-3-ethyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.8
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1
• H Acceptors: 5
• H Donor: 1
• Log P: 2.5

JChem

• Molar Refractivity: 93.4206 cm^3
• Polarizability: 36.73474 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.783669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0267721
• LogD (pH = 7.4): 1.0266151
• Log P: 1.0267742